Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells

Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells (PSCs). Using density functional theory calculations, we found that phosphine-containing molecules have the strongest binding energy among members of a library of Lewis base molecules studied herein. Experimentally, we found that the best inverted PSC treated with 1,3-bis(diphenylphosphino)propane (DPPP), a diphosphine Lewis base that passivates, binds, and bridges interfaces and GBs, retained a power conversion efficiency (PCE) slightly higher than its initial PCE of ~23% after continuous operation under simulated AM1.5 illumination at…

• NS
  National Science Foundation

  Awards: 1807818, DE-AC02-05CH11231, DMR-1807818
• UD
  U.S. Department of Defense

  Award: DE-AC02-05CH11231
• UD
  U.S. Department of Energy

  Awards: -AC02-05CH11231, 05CH11231, DE-EE0008970, AC02-05CH11231, DE-AC02, DE-EE0008753, DE-AC02-05CH11231, DE-AC02-
• NE
  National Energy Research Scientific Computing Center

  Awards: 05CH11231, AC02-05CH11231
• CF
  Center for Hybrid Organic Inorganic Semiconductors for Energy
• OO
  Office of Science

  Awards: AC02-05CH11231, -AC02-05CH11231, DE-AC02
• OO
  Office of Energy Efficiency and Renewable Energy

  Awards: AC02-05CH11231, DE-EE0008753, DE-AC02-05CH11231
• UA
  U.S. Air Force
• DO
  Division of Materials Research

  Award: DMR-1807818
• BE
  Basic Energy Sciences

  Awards: DE-AC02, AC02-05CH11231, DE-AC02-05CH11231, -AC02-05CH11231
• OO
  Office of Energy Efficiency
• LB
  Lawrence Berkeley National Laboratory

  Awards: DE-AC02-05CH11231, 05CH11231, AC02-05CH11231
• AF
  Air Force Research Laboratory

  Awards: FA9453-21-C-0056, FA9453, 21-C-0056